ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid

C31H52BNO2 — CID 91442922

IUPACethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid
SMILESCCCCCCCCCCCCCCCCCCN1CC=CC=C1c1ccccc1B(O)OCC
InChIInChI=1S/C31H52BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-33-28-23-21-26-31(33)29-24-19-20-25-30(29)32(34)35-4-2/h19-21,23-26,34H,3-18,22,27-28H2,1-2H3
InChIKeyAPQGBROLNLTQDN-UHFFFAOYSA-N
MW481.57 g/mol
LogP7.88
Rot. Bonds21

About ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid

ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid (PubChem CID 91442922) has the molecular formula C31H52BNO2 and a molecular weight of 481.57 g/mol. Its IUPAC name is ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid.

Molecular Properties

Compound Nameethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid
PubChem CID91442922
Molecular FormulaC31H52BNO2
Molecular Weight481.57 g/mol
Exact Mass481.41
IUPAC Nameethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid
SMILESCCCCCCCCCCCCCCCCCCN1CC=CC=C1c1ccccc1B(O)OCC
InChIInChI=1S/C31H52BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-33-28-23-21-26-31(33)29-24-19-20-25-30(29)32(34)35-4-2/h19-21,23-26,34H,3-18,22,27-28H2,1-2H3
InChIKeyAPQGBROLNLTQDN-UHFFFAOYSA-N
XLogP7.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid?
The IUPAC name of ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid (CID 91442922) is ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid.
What is the SMILES notation for ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid?
The canonical SMILES for ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid is CCCCCCCCCCCCCCCCCCN1CC=CC=C1c1ccccc1B(O)OCC.
What is the InChIKey of ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid?
The InChIKey is APQGBROLNLTQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-33-28-23-21-26-31(33)29-24-19-20-25-30(29)32(34)35-4-2/h19-21,23-26,34H,3-18,22,27-28H2,1-2H3.
What are the key properties of ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid?
ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid has a molecular weight of 481.57 g/mol, XLogP of 7.88, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-(1-octadecyl-2H-pyridin-6-yl)phenyl]borinic acid is sourced from PubChem (CID 91442922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).